N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide

C21H21F3N4O2 — CID 24831994

IUPACN-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(=O)c(C)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H21F3N4O2/c1-13-20(30)28(9-8-25-14(2)29)19-11-17(6-7-18(19)27-13)26-12-15-4-3-5-16(10-15)21(22,23)24/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,25,29)
InChIKeyCYKFRYHZTORMQI-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.47
Rot. Bonds6

About N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide

N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide (PubChem CID 24831994) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
PubChem CID24831994
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(=O)c(C)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C21H21F3N4O2/c1-13-20(30)28(9-8-25-14(2)29)19-11-17(6-7-18(19)27-13)26-12-15-4-3-5-16(10-15)21(22,23)24/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,25,29)
InChIKeyCYKFRYHZTORMQI-UHFFFAOYSA-N
XLogP3.47
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide (CID 24831994) is N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide is CC(=O)NCCn1c(=O)c(C)nc2ccc(NCc3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The InChIKey is CYKFRYHZTORMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-20(30)28(9-8-25-14(2)29)19-11-17(6-7-18(19)27-13)26-12-15-4-3-5-16(10-15)21(22,23)24/h3-7,10-11,26H,8-9,12H2,1-2H3,(H,25,29).
What are the key properties of N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide has a molecular weight of 418.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-methyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide is sourced from PubChem (CID 24831994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).